D. J. Mowbray

activity

20082021

most citedInfluence of Functional Groups on Charge Transport in Molecular Junctions

119 citations · 1.1k across the 41 of their papers we have counts for

collaborators

Showing 2015Show all

4 papers · 1 filter

cond-mat.mtrl-sci2015★ 14 cited

Using $G_{0} W_{0}$ Level Alignment to Identify Catechol's Structure on TiO $_{2}$ (110)

Duncan J. Mowbray, Annapaola Migani

We perform state-of-the-art calculations for a prototypical dye sensitized solar cell: catechol on rutile TiO $_{2}$ (110). Catechol is often used as an anchoring group for larger more…

cond-mat.mtrl-sci2015★ 55 cited

Comparing quasiparticle H $_{2}$ O level alignment on anatase and rutile TiO $_{2}$

Huijuan Sun, Duncan J. Mowbray, Annapaola Migani +3

Knowledge of the molecular frontier levels' alignment in the ground state can be used to predict the photocatalytic activity of an interface. The position of the adsorbate's highes…

physics.atm-clus2015★ 1 cited

Quantum-ionic features in the absorption spectra of homonuclear diatomic molecules

A. Crawford-Uranga, D. J. Mowbray, D. M. Cardamone

We show that additional features can emerge in the linear absorption spectra of homonuclear diatomic molecules when the ions are described quantum mechanically. In particular, the…

cond-mat.mtrl-sci2015★ 29 cited

Quasiparticle interfacial level alignment of highly hybridized frontier levels: H $_{2}$ O on TiO $_{2}$ (110)

Annapaola Migani, Duncan J. Mowbray, Jin Zhao +1

Knowledge of the frontier levels' alignment prior to photo-irradiation is necessary to achieve a complete quantitative description of H $_{2}$ O photocatalysis on TiO $_{2}$ (110). Althoug…

Using G0​W0​ Level Alignment to Identify Catechol's Structure on TiO2​(110)

Comparing quasiparticle H2​O level alignment on anatase and rutile TiO2​

Quantum-ionic features in the absorption spectra of homonuclear diatomic molecules

Quasiparticle interfacial level alignment of highly hybridized frontier levels: H2​O on TiO2​(110)

Using $G_{0} W_{0}$ Level Alignment to Identify Catechol's Structure on TiO $_{2}$ (110)

Comparing quasiparticle H $_{2}$ O level alignment on anatase and rutile TiO $_{2}$

Quasiparticle interfacial level alignment of highly hybridized frontier levels: H $_{2}$ O on TiO $_{2}$ (110)